(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H35N3O6S — CID 125046737

About (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125046737) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 125046737
• Molecular Formula: C30H35N3O6S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.22
• IUPAC Name: (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C30H35N3O6S/c1-21(2)31-30(35)23(4)32(19-24-10-8-9-22(3)17-24)29(34)20-33(40(36,37)26-11-6-5-7-12-26)25-13-14-27-28(18-25)39-16-15-38-27/h5-14,17-18,21,23H,15-16,19-20H2,1-4H3,(H,31,35)/t23-/m1/s1
• InChIKey: GDFAYCNFFICNHJ-HSZRJFAPSA-N
• XLogP: 3.90
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125046737) is (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)C)c1.

What is the InChIKey of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is GDFAYCNFFICNHJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-21(2)31-30(35)23(4)32(19-24-10-8-9-22(3)17-24)29(34)20-33(40(36,37)26-11-6-5-7-12-26)25-13-14-27-28(18-25)39-16-15-38-27/h5-14,17-18,21,23H,15-16,19-20H2,1-4H3,(H,31,35)/t23-/m1/s1.

What are the key properties of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 565.69 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125046737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).